ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate

C11H8Cl2N2O4 — CID 113427982

IUPACethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
SMILESCCOC(=O)C(C#N)c1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8Cl2N2O4/c1-2-19-11(16)7(5-14)6-3-8(12)9(13)4-10(6)15(17)18/h3-4,7H,2H2,1H3
InChIKeyHZADNAMOBHTXHX-UHFFFAOYSA-N
MW303.10 g/mol
LogP3.07
Rot. Bonds4

About ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate

ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate (PubChem CID 113427982) has the molecular formula C11H8Cl2N2O4 and a molecular weight of 303.10 g/mol. Its IUPAC name is ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
PubChem CID113427982
Molecular FormulaC11H8Cl2N2O4
Molecular Weight303.10 g/mol
Exact Mass301.99
IUPAC Nameethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
SMILESCCOC(=O)C(C#N)c1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8Cl2N2O4/c1-2-19-11(16)7(5-14)6-3-8(12)9(13)4-10(6)15(17)18/h3-4,7H,2H2,1H3
InChIKeyHZADNAMOBHTXHX-UHFFFAOYSA-N
XLogP3.07
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
CID 113428002
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ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
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CID 129405938
ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate
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ethyl 2-cyano-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)acetate
CID 68517141
4-chloro-6-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
CID 163158738
sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride
CID 173183011
ethyl 2-cyano-2-[4-[(4,4-dimethyl-2-oxopentyl)amino]-2-nitrophenyl]acetate
CID 144568398
ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate
CID 22016142
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CID 104571369

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate?
The IUPAC name of ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate (CID 113427982) is ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate is CCOC(=O)C(C#N)c1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate?
The InChIKey is HZADNAMOBHTXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O4/c1-2-19-11(16)7(5-14)6-3-8(12)9(13)4-10(6)15(17)18/h3-4,7H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate?
ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate has a molecular weight of 303.10 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate is sourced from PubChem (CID 113427982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).